[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone

C15H20ClN3O2 — CID 94337005

IUPAC[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCO[C@H]3CCC[C@H]32)n1
InChIInChI=1S/C15H20ClN3O2/c1-9(2)14-17-8-10(16)13(18-14)15(20)19-6-7-21-12-5-3-4-11(12)19/h8-9,11-12H,3-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyZCKIJLNHAZPROY-NEPJUHHUSA-N
MW309.80 g/mol
LogP2.65
Rot. Bonds2

About [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 94337005) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID94337005
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCO[C@H]3CCC[C@H]32)n1
InChIInChI=1S/C15H20ClN3O2/c1-9(2)14-17-8-10(16)13(18-14)15(20)19-6-7-21-12-5-3-4-11(12)19/h8-9,11-12H,3-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyZCKIJLNHAZPROY-NEPJUHHUSA-N
XLogP2.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone (CID 94337005) is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone is CC(C)c1ncc(Cl)c(C(=O)N2CCO[C@H]3CCC[C@H]32)n1.
What is the InChIKey of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is ZCKIJLNHAZPROY-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-9(2)14-17-8-10(16)13(18-14)15(20)19-6-7-21-12-5-3-4-11(12)19/h8-9,11-12H,3-7H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 309.80 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 94337005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).